benzyl (1R,3aS,8aS,9S,9aR)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carboxylate

C20H22O4S — CID 23630806

IUPACbenzyl (1R,3aS,8aS,9S,9aR)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carboxylate
SMILESC[C@H]1OC(=O)[C@H]2C=C3CSCC[C@H]3[C@H](C(=O)OCc3ccccc3)[C@@H]21
InChIInChI=1S/C20H22O4S/c1-12-17-16(19(21)24-12)9-14-11-25-8-7-15(14)18(17)20(22)23-10-13-5-3-2-4-6-13/h2-6,9,12,15-18H,7-8,10-11H2,1H3/t12-,15-,16+,17-,18+/m1/s1
InChIKeyJRDZZFKGDBBXNT-CUWKQTPXSA-N
MW358.46 g/mol
LogP3.22
Rot. Bonds3

About benzyl (1R,3aS,8aS,9S,9aR)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carboxylate

benzyl (1R,3aS,8aS,9S,9aR)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carboxylate (PubChem CID 23630806) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is benzyl (1R,3aS,8aS,9S,9aR)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,3aS,8aS,9S,9aR)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carboxylate
PubChem CID23630806
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Namebenzyl (1R,3aS,8aS,9S,9aR)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carboxylate
SMILESC[C@H]1OC(=O)[C@H]2C=C3CSCC[C@H]3[C@H](C(=O)OCc3ccccc3)[C@@H]21
InChIInChI=1S/C20H22O4S/c1-12-17-16(19(21)24-12)9-14-11-25-8-7-15(14)18(17)20(22)23-10-13-5-3-2-4-6-13/h2-6,9,12,15-18H,7-8,10-11H2,1H3/t12-,15-,16+,17-,18+/m1/s1
InChIKeyJRDZZFKGDBBXNT-CUWKQTPXSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl (1R,3aS,8aS,9S,9aR)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carboxylate with MolForge

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Related Compounds

(1R,3aR,8aS,9S,9aS)-9-[hydroxy(phenylmethoxy)methyl]-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
CID 143261588
benzyl (1aS,2S,3S,3aS,4R,6aS,6bR)-2,4-dimethyl-6-oxo-2,3,3a,4,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate
CID 130351734
(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide
CID 66696473
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188
benzyl 2-oxo-1,3-dioxane-4-carboxylate
CID 140663600
(3S,8R,9S)-3-amino-9-methyl-8-phenylmethoxyoxonan-2-one
CID 130205013
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 141428986
benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate
CID 134979924
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,3aS,8aS,9S,9aR)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carboxylate?
The IUPAC name of benzyl (1R,3aS,8aS,9S,9aR)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carboxylate (CID 23630806) is benzyl (1R,3aS,8aS,9S,9aR)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carboxylate.
What is the SMILES notation for benzyl (1R,3aS,8aS,9S,9aR)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carboxylate?
The canonical SMILES for benzyl (1R,3aS,8aS,9S,9aR)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carboxylate is C[C@H]1OC(=O)[C@H]2C=C3CSCC[C@H]3[C@H](C(=O)OCc3ccccc3)[C@@H]21.
What is the InChIKey of benzyl (1R,3aS,8aS,9S,9aR)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carboxylate?
The InChIKey is JRDZZFKGDBBXNT-CUWKQTPXSA-N. The full InChI is InChI=1S/C20H22O4S/c1-12-17-16(19(21)24-12)9-14-11-25-8-7-15(14)18(17)20(22)23-10-13-5-3-2-4-6-13/h2-6,9,12,15-18H,7-8,10-11H2,1H3/t12-,15-,16+,17-,18+/m1/s1.
What are the key properties of benzyl (1R,3aS,8aS,9S,9aR)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carboxylate?
benzyl (1R,3aS,8aS,9S,9aR)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carboxylate has a molecular weight of 358.46 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,3aS,8aS,9S,9aR)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carboxylate is sourced from PubChem (CID 23630806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).